70240455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 13 13 15 15 15 16 16 17 17 18 18 19 12 14 7 8 28 11 36 37 6 7 20 21 9 22 23 24 25 11 12 15 26 27 12 13 16 14 14 17 29 30 31 18 32 19 33 19 34 35 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8.0622 8.0622 6.3301 6.3301 4.5981 3.732 5.4641 7.1962 2.866 8.9282 7.1962 8.0622 8.9282 8.0622 2 9.8222 9.8222 10.7282 10.7282 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 2.4675 3.2646 6.3301 2.31 1.4631 1.69 9.815 9.815 11.2639 11.2639 6.3301 5.7932 -2 2 -1 1 -1 -0.5 -0.5 -0.5 -1 -0.5 0.5 -1 0.5 1 -0.5 -1.0347 1.0347 -0.5208 0.5208 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -1.475 -1.475 -1.62 0.0369 -0.19 -1.0369 -1.6546 1.6546 -0.8329 0.8329 1.62 0.69 8 8 8 8 8 8 10 10 13 16 17 18 13 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320082C000008802A45240000200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(pentylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(pentylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(pentylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(pentylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-(pentylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(amylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18N2O2/c1-2-3-6-9-17-13-12(16)14(18)10-7-4-5-8-11(10)15(13)19/h4-5,7-8,17H,2-3,6,9,16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MLNFRRGQCRSSRW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.136827821 19 0 0 0 0 0 0 0 1 -1